return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
H2O Water 104.5 110.0 -5.5

MP4=FULL/CEP-121G for aHOH

Histogram of angle differences (in degrees) vs number of species


Differences greater than 0 are in the 0 bin. Differences less than -6 are in the -6 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart
-6 -5.5 -5 -4.5 -4 -3.5 -3 -2.5 -2 -1.5 -1 -0.5 0
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference H2O Water -5.5
Most positive difference H2O Water -5.5